3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide

• ChemBase编号: 693816
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(nnc(o1)CCC(=O)NCC(=C)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCC(=C)C)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-13(2)12-21-16(24)8-9-17-22-23-18(25-17)19(10-3-11-19)14-4-6-15(20)7-5-14/h4-7H,1,3,8-12H2,2H3,(H,21,24)
• InChIKey: QJAVYBQYZUGISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-methylprop-2-en-1-yl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2-methyl-2-propen-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.923079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.93525
• LogD (pH = 7.4): 2.93525
• Log P: 2.93525
• 摩尔折射率: 108.8173 cm^3
• 极化性: 37.323463 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.89
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7